(2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid

C11H17N3O3S — CID 130186762

IUPAC(2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid
SMILESCCCCC(=O)N[C@@H](Cc1[nH]cnc1S)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-2-3-4-9(15)14-8(11(16)17)5-7-10(18)13-6-12-7/h6,8,18H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyMIPBDFLQAFEFGI-QMMMGPOBSA-N
MW271.34 g/mol
LogP1.00
Rot. Bonds7

About (2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid

(2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid (PubChem CID 130186762) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid
PubChem CID130186762
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name(2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid
SMILESCCCCC(=O)N[C@@H](Cc1[nH]cnc1S)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-2-3-4-9(15)14-8(11(16)17)5-7-10(18)13-6-12-7/h6,8,18H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyMIPBDFLQAFEFGI-QMMMGPOBSA-N
XLogP1.00
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid
CID 118540857
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid (CID 130186762) is (2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid is CCCCC(=O)N[C@@H](Cc1[nH]cnc1S)C(=O)O.
What is the InChIKey of (2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid?
The InChIKey is MIPBDFLQAFEFGI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-3-4-9(15)14-8(11(16)17)5-7-10(18)13-6-12-7/h6,8,18H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid?
(2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 130186762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).